Structure database (LMSD)

  MDLMOL files can be opened in various drawing programs. In ChemDraw, open as filetype "MDL Molfile".
LM IDLMFA07010503
Common Nameethyl 2-methyl-propionyl
Systematic Nameethyl 2-methyl-propionyl
SynonymsWE(2:0/3:0(2Me))
Exact Mass
116.0837 (neutral)    Calculate m/z:
FormulaC6H12O2
CategoryFatty Acyls [FA]
Main ClassFatty esters [FA07]
Sub ClassWax monoesters [FA0701]
Alternative ClassesBranched fatty acids[FA0102]
PubChem CID7342
HMDB IDHMDB0031248
InChIKeyWDAXFOBOLVPGLV-UHFFFAOYSA-N  Show lipids differing only in stereochemistry/bond geometry
InChIInChI=1S/C6H12O2/c1-4-8-6(7)5(2)3/h5H,4H2,1-3H3
SMILESO=C(C(C)C)OCC
MS SpectraView MoNA MS spectra     
StatusActive
CommentsPherobase Semiochemicals
Calculated physicochemical properties (?):
 Heavy Atoms8Rings0Aromatic Rings0Rotatable Bonds3
 van der Waals
Molecular Volume
127.30Topological Polar
Surface Area
26.30Hydrogen
Bond Donors
0Hydrogen
Bond Acceptors
2
 logP1.49Molar
Refractivity
31.96